3-[[4-fluoro-3-[4-[(2-methyloxolan-2-yl)methyl]-3-oxopiperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-2-ium-6-one;2,2,2-trifluoroacetate

C26H30F4N4O6 — CID 68505094

About 3-[[4-fluoro-3-[4-[(2-methyloxolan-2-yl)methyl]-3-oxopiperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-2-ium-6-one;2,2,2-trifluoroacetate

3-[[4-fluoro-3-[4-[(2-methyloxolan-2-yl)methyl]-3-oxopiperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-2-ium-6-one;2,2,2-trifluoroacetate (PubChem CID 68505094) has the molecular formula C26H30F4N4O6 and a molecular weight of 570.54 g/mol. Its IUPAC name is 3-[[4-fluoro-3-[4-[(2-methyloxolan-2-yl)methyl]-3-oxopiperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-2-ium-6-one;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: 3-[[4-fluoro-3-[4-[(2-methyloxolan-2-yl)methyl]-3-oxopiperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-2-ium-6-one;2,2,2-trifluoroacetate
• PubChem CID: 68505094
• Molecular Formula: C26H30F4N4O6
• Molecular Weight: 570.54 g/mol
• Exact Mass: 570.21
• IUPAC Name: 3-[[4-fluoro-3-[4-[(2-methyloxolan-2-yl)methyl]-3-oxopiperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-2-ium-6-one;2,2,2-trifluoroacetate
• SMILES: Cc1c(Cc2ccc(F)c(C(=O)N3CCN(CC4(C)CCCO4)C(=O)C3)c2)[nH+][nH]c(=O)c1C.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C24H29FN4O4.C2HF3O2/c1-15-16(2)22(31)27-26-20(15)12-17-5-6-19(25)18(11-17)23(32)28-8-9-29(21(30)13-28)14-24(3)7-4-10-33-24;3-2(4,5)1(6)7/h5-6,11H,4,7-10,12-14H2,1-3H3,(H,27,31);(H,6,7)
• InChIKey: BLNRWQUAKGQDGV-UHFFFAOYSA-N
• XLogP: 0.69
• TPSA: 136.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.54
LogP ≤ 5	0.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[4-fluoro-3-[4-[(2-methyloxolan-2-yl)methyl]-3-oxopiperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-2-ium-6-one;2,2,2-trifluoroacetate?

The IUPAC name of 3-[[4-fluoro-3-[4-[(2-methyloxolan-2-yl)methyl]-3-oxopiperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-2-ium-6-one;2,2,2-trifluoroacetate (CID 68505094) is 3-[[4-fluoro-3-[4-[(2-methyloxolan-2-yl)methyl]-3-oxopiperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-2-ium-6-one;2,2,2-trifluoroacetate.

What is the SMILES notation for 3-[[4-fluoro-3-[4-[(2-methyloxolan-2-yl)methyl]-3-oxopiperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-2-ium-6-one;2,2,2-trifluoroacetate?

The canonical SMILES for 3-[[4-fluoro-3-[4-[(2-methyloxolan-2-yl)methyl]-3-oxopiperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-2-ium-6-one;2,2,2-trifluoroacetate is Cc1c(Cc2ccc(F)c(C(=O)N3CCN(CC4(C)CCCO4)C(=O)C3)c2)[nH+][nH]c(=O)c1C.O=C([O-])C(F)(F)F.

What is the InChIKey of 3-[[4-fluoro-3-[4-[(2-methyloxolan-2-yl)methyl]-3-oxopiperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-2-ium-6-one;2,2,2-trifluoroacetate?

The InChIKey is BLNRWQUAKGQDGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4O4.C2HF3O2/c1-15-16(2)22(31)27-26-20(15)12-17-5-6-19(25)18(11-17)23(32)28-8-9-29(21(30)13-28)14-24(3)7-4-10-33-24;3-2(4,5)1(6)7/h5-6,11H,4,7-10,12-14H2,1-3H3,(H,27,31);(H,6,7).

What are the key properties of 3-[[4-fluoro-3-[4-[(2-methyloxolan-2-yl)methyl]-3-oxopiperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-2-ium-6-one;2,2,2-trifluoroacetate?

3-[[4-fluoro-3-[4-[(2-methyloxolan-2-yl)methyl]-3-oxopiperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-2-ium-6-one;2,2,2-trifluoroacetate has a molecular weight of 570.54 g/mol, XLogP of 0.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-fluoro-3-[4-[(2-methyloxolan-2-yl)methyl]-3-oxopiperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-2-ium-6-one;2,2,2-trifluoroacetate is sourced from PubChem (CID 68505094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).